FAIRMol

Z237576524

Pose ID 14054 Compound 976 Pose 496

DB fairmolDocking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
T21
T. cruzi R5P T. cruzi
Ligand Z237576524
PDB3K7O↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
21.1 kcal/mol
Protein clashes
0
Internal clashes
11
Native overlap
contact recall 0.64, Jaccard 0.53, H-bond role recall 0.33
Burial
76%
Hydrophobic fit
86%
Reason: 11 internal clashes
11 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.050 kcal/mol/HA) ✓ Good fit quality (FQ -9.27) ✓ Good H-bonds (5 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (86%) ✗ High strain energy (21.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-24.154
kcal/mol
LE
-1.050
kcal/mol/HA
Fit Quality
-9.27
FQ (Leeson)
HAC
23
heavy atoms
MW
325
Da
LogP
3.64
cLogP
Final rank
2.6394
rank score
Inter norm
-1.162
normalised
Contacts
12
H-bonds 6
Strain ΔE
21.1 kcal/mol
SASA buried
76%
Lipo contact
86% BSA apolar/total
SASA unbound
560 Ų
Apolar buried
362 Ų

Interaction summary

HBD 1 HBA 4 HY 2 PI 2 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap9Native recall0.64
Jaccard0.53RMSD-
HB strict4Strict recall0.33
HB same residue+role3HB role recall0.33
HB same residue3HB residue recall0.38

Protein summary

305 residues
Protein targetT21Atoms4646
Residues305Chains2
Residue summaryARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
490 0.6451657753584293 -1.08816 -23.543 3 14 0 0.00 0.00 - no Open
483 2.24704318579864 -1.20792 -23.8285 8 13 0 0.00 0.00 - no Open
488 2.448906105571698 -1.18756 -26.0672 4 15 0 0.00 0.00 - no Open
496 2.6394180914301377 -1.1623 -24.1537 6 12 9 0.64 0.33 - no Current
528 2.9253460027384377 -1.10123 -22.4265 3 13 0 0.00 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -24.154kcal/mol
Ligand efficiency (LE) -1.0502kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.268
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 325.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.64
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 21.10kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -6.68kcal/mol
Minimised FF energy -27.78kcal/mol

SASA & burial

✓ computed
SASA (unbound) 560.0Ų
Total solvent-accessible surface area of free ligand
BSA total 423.7Ų
Buried surface area upon binding
BSA apolar 362.2Ų
Hydrophobic contacts buried
BSA polar 61.5Ų
Polar contacts buried
Fraction buried 75.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 85.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2181.7Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA 2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 742.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)